(3-ethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanamine

C14H21NS2 — CID 113299524

IUPAC(3-ethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanamine
SMILESCCc1cccc(C(N)C2SCCSC2C)c1
InChIInChI=1S/C14H21NS2/c1-3-11-5-4-6-12(9-11)13(15)14-10(2)16-7-8-17-14/h4-6,9-10,13-14H,3,7-8,15H2,1-2H3
InChIKeyCSBATZJMMAUYKU-UHFFFAOYSA-N
MW267.46 g/mol
LogP3.49
Rot. Bonds3

About (3-ethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanamine

(3-ethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanamine (PubChem CID 113299524) has the molecular formula C14H21NS2 and a molecular weight of 267.46 g/mol. Its IUPAC name is (3-ethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanamine.

Molecular Properties

Compound Name(3-ethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanamine
PubChem CID113299524
Molecular FormulaC14H21NS2
Molecular Weight267.46 g/mol
Exact Mass267.11
IUPAC Name(3-ethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanamine
SMILESCCc1cccc(C(N)C2SCCSC2C)c1
InChIInChI=1S/C14H21NS2/c1-3-11-5-4-6-12(9-11)13(15)14-10(2)16-7-8-17-14/h4-6,9-10,13-14H,3,7-8,15H2,1-2H3
InChIKeyCSBATZJMMAUYKU-UHFFFAOYSA-N
XLogP3.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-cyclopropyl-(3-ethylphenyl)methanamine
CID 55277646
(S)-cyclopropyl-(3-ethylphenyl)methanamine
CID 131196510
(3-ethyl-1,4-dithian-2-yl)-(3-methylphenyl)methanamine
CID 113299656
1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine
CID 115386572
(1R)-1-(3-ethylphenyl)ethanamine
CID 55277637
(3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine
CID 115387502
(3-methyl-1,4-dithian-2-yl)-(6-methyl-3-pyridinyl)methanamine
CID 115386698
[3-(2-methylpropyl)phenyl]-(thiolan-2-yl)methanamine
CID 116544898
N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine
CID 115387103
2-ethyl-1-(3-ethylphenyl)butan-1-amine
CID 105018813
1-(3-ethylphenyl)-2,3-dimethylbutan-1-amine
CID 105018856
N-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 115387442

Frequently Asked Questions

What is the IUPAC name of (3-ethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanamine?
The IUPAC name of (3-ethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanamine (CID 113299524) is (3-ethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanamine.
What is the SMILES notation for (3-ethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanamine?
The canonical SMILES for (3-ethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanamine is CCc1cccc(C(N)C2SCCSC2C)c1.
What is the InChIKey of (3-ethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanamine?
The InChIKey is CSBATZJMMAUYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS2/c1-3-11-5-4-6-12(9-11)13(15)14-10(2)16-7-8-17-14/h4-6,9-10,13-14H,3,7-8,15H2,1-2H3.
What are the key properties of (3-ethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanamine?
(3-ethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanamine has a molecular weight of 267.46 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanamine is sourced from PubChem (CID 113299524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).